picarbutrazox_E_CONF51_gas

Title:	picarbutrazox_E_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401429
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N7O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
picarbutrazox_E_CONF51_gas
O	-3.123655	1.011564	-0.120535
O	2.495176	-1.935649	0.824117
O	-3.791883	-0.812059	-1.282950
N	-1.755030	-0.688098	-0.249174
N	0.047345	-2.030701	-0.100374
N	2.103473	0.336226	2.676936
N	2.731005	-0.996359	-0.135437
N	0.318481	0.725679	1.573752
N	1.145121	0.621925	3.550647
N	0.090296	0.852029	2.880514
C	-4.310321	1.807314	-0.342880
C	-4.506618	2.094357	-1.827518
C	-5.538803	1.144015	0.269716
C	-3.994143	3.101332	0.398298
C	-2.982313	-0.214804	-0.617235
C	-1.185302	-1.904583	-0.575499
C	0.743563	-3.120727	-0.349318
C	2.316622	0.161184	0.194817
C	2.591281	1.291452	-0.708612
C	2.142094	-3.158801	0.223977
C	-1.796540	-2.915739	-1.322187
C	1.579857	0.393827	1.450908
C	0.240182	-4.179431	-1.089508
C	-1.055792	-4.057513	-1.567352
C	3.574045	1.171721	-1.694228
C	1.881329	2.486115	-0.604088
C	3.837715	2.224299	-2.550202
C	2.149446	3.537970	-1.466824
C	3.127795	3.413231	-2.439086
C	3.431788	-0.019293	3.109833
H	-5.308401	2.823639	-1.951663
H	-4.774870	1.203233	-2.389330
H	-3.602836	2.522580	-2.263542
H	-5.820627	0.232608	-0.252144
H	-5.369559	0.906710	1.320908
H	-6.382441	1.833430	0.219453
H	-3.108712	3.586048	-0.014669
H	-3.815662	2.916657	1.457928
H	-4.829589	3.796141	0.311839
H	-1.157404	-0.085652	0.316389
H	2.205945	-3.901855	1.021860
H	2.867200	-3.432200	-0.550213
H	-2.800025	-2.809587	-1.698073
H	0.833820	-5.062310	-1.287904
H	-1.497494	-4.858691	-2.145672
H	4.133359	0.250377	-1.779858
H	1.099712	2.596542	0.134697
H	4.604694	2.119468	-3.306041
H	1.586252	4.457150	-1.376221
H	3.338823	4.236885	-3.108146
H	4.138756	0.177444	2.308507
H	3.692184	0.584750	3.973659
H	3.475708	-1.073514	3.371971

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C11	1.445971
O1	C15	1.330664
O2	C20	1.407457
O2	N7	1.363314
O3	C15	1.206355
N4	C15	1.365906
N4	H40	1.019784
N4	C16	1.382358
N5	C16	1.327052
N5	C17	1.317137
N6	C22	1.334405
N6	C30	1.441601
N6	N9	1.327943
N7	C18	1.273062
N8	C22	1.310071
N8	N10	1.332539
N9	N10	1.270701
C11	C12	1.524820
C11	C14	1.524400
C11	C13	1.524601
C12	H31	1.090926
C12	H32	1.087057
C12	H33	1.091015
C13	H35	1.090854
C13	H36	1.090662
C13	H34	1.087394
C14	H37	1.090633
C14	H39	1.090048
C14	H38	1.090310
C16	C21	1.397709
C17	C20	1.511954
C17	C23	1.386408
C18	C22	1.474690
C18	C19	1.472796
C19	C26	1.393620
C19	C25	1.396997
C20	H41	1.092165
C20	H42	1.095398
C21	H43	1.076820
C21	C24	1.382918
C23	C24	1.386632
C23	H44	1.082240
C24	H45	1.082331
C25	C27	1.382076
C25	H46	1.081221
C26	H47	1.081167
C26	C28	1.386578
C27	H48	1.081914
C27	C29	1.389206
C28	H49	1.081799
C28	C29	1.384926
C29	H50	1.081933
C30	H51	1.086569
C30	H53	1.087211
C30	H52	1.085758

Total SCF energy

	Value	Units
Total Energy	-1384.97098226	Eh
Nuclear Repulsion	2984.18821790	Eh
Electronic Energy	-4369.15920016	Eh
One Electron Energy	-7818.56188410	Eh
Two Electron Energy	3449.40268393	Eh
Potential Energy	-2764.27019332	Eh
Kinetic Energy	1379.29921106	Eh
Virial Ratio	2.00411207
Dispersion correction	-0.027860156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.78596	17.64397	1.85801
y	11.76292	-11.74102	0.02190
z	-6.50749	6.16194	-0.34556
μ [Debye]			4.80399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97098226	Eh
Final Single Point Energy	-1384.99884242
Nuclear Repulsion	2984.1882179	Eh
Dispersion correction	-0.027860156	Eh

Report data

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